# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 14:42:02 2022
#   Inital geometry file: a 187 line input string
#   Ligand name: (phenylmethyl) ~{N}-[(2~{R})-2-[2-(4-bromanyl-3-oxidanyl-phenyl)-5-(methylcarbamoyl)benzimidazol-1-yl]-2-(3,4-dimethoxyphenyl)ethyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1ccc2n([C@@H](CNC(=O)OCc3ccccc3)c4ccc(OC)c(OC)c4)c(nc2c1)c5ccc(Br)c(O)c5
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 29I  29I  "(phenylmethyl) N-[(2R)-2-[2-(4-bromanyl-3-oxidanyl-phenyl)-5-(methylcarbamoyl)benzimidazol-1-yl]-2-(3,4-dimethoxyphenyl)ethyl]carbamate"  ligand  75  44  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_29I
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 29I  C11  C   CR16  0  -0.216  34.0400   7.4088  -14.6634
 29I  C14  C   CR16  0  -0.368  32.0383   7.4374  -16.5740
 29I  C9   C   CR6   0   0.003  33.0728   6.5182  -16.6701
 29I  C13  C   CR6   0   0.425  31.9829   8.3550  -15.5257
 29I  C8   C   CR5   0   0.447  33.1576   5.5805  -17.7972
 29I  C5   C   CR56  0   0.355  32.6089   4.0377  -19.2607
 29I  N2   N   NR5   0  -0.552  32.1352   4.7509  -18.1859
 29I  C12  C   CR6   0  -0.238  32.9997   8.3222  -14.5675
 29I  C19  C   CR6   0   0.076  24.3532   4.2183  -15.8197
 29I  C3   C   CR16  0  -0.305  32.8539   2.5370  -21.0731
 29I  C6   C   CR56  0   0.152  33.9216   4.4941  -19.4561
 29I  C18  C   CH2   0  -0.241  25.1700   3.9751  -17.0513
 29I  C21  C   CR16  0  -0.240  23.8470   3.7058  -13.5164
 29I  C20  C   CR16  0  -0.284  24.5869   3.4736  -14.6661
 29I  C10  C   CR16  0  -0.298  34.0844   6.5098  -15.7121
 29I  C16  C   CH2   0  -0.302  29.6987   5.0307  -18.2661
 29I  C17  C   C     0   0.772  27.3536   4.4553  -17.8028
 29I  C24  C   CR16  0  -0.294  23.3676   5.1990  -15.8040
 29I  C28  C   CR6   0   0.302  30.8158   0.3793  -16.1658
 29I  C29  C   CH3   0  -0.436  31.6707  -1.4226  -14.8952
 29I  C27  C   CR16  0  -0.370  31.7262   1.2862  -15.6472
 29I  C25  C   CR6   0   0.164  30.8178   3.0525  -17.0188
 29I  C23  C   CR16  0  -0.240  22.6220   5.4318  -14.6553
 29I  C26  C   CR16  0  -0.300  31.7199   2.6128  -16.0671
 29I  O2   O   O     0  -0.513  27.1609   3.8368  -18.8305
 29I  O3   O   O2    0  -0.475  26.4312   4.6245  -16.8514
 29I  C22  C   CR16  0  -0.259  22.8621   4.6866  -13.5095
 29I  N3   N   NH1   0  -0.658  28.5097   5.0534  -17.4568
 29I  C15  C   CH1   0  -0.242  30.8911   4.5003  -17.4624
 29I  C32  C   CR16  0  -0.462  29.8991   2.1416  -17.5435
 29I  C30  C   CR6   0   0.332  29.8835   0.8208  -17.1257
 29I  O5   O   O2    0  -0.462  29.0255  -0.1131  -17.5764
 29I  C31  C   CH3   0  -0.444  28.0578   0.2695  -18.5308
 29I  C4   C   CR16  0  -0.280  32.0572   3.0463  -20.0658
 29I  O1   O   OH1   0  -0.606  30.9554   9.2109  -15.5289
 29I  BR   BR  BR    0  -0.020  32.9796   9.5403  -13.1267
 29I  N1   N   N     0  -0.462  34.2294   5.4535  -18.5265
 29I  C7   C   CR16  0  -0.367  34.7119   3.9672  -20.4697
 29I  C2   C   CR6   0  -0.049  34.1702   2.9882  -21.2886
 29I  O    O   O     0  -0.488  36.2697   2.4911  -22.2772
 29I  N    N   NH1   0  -0.645  34.4369   1.8335  -23.3973
 29I  C    C   CH3   0  -0.512  35.1779   1.2388  -24.4845
 29I  H1   H   HCR6  0   0.289  34.8214   7.3963  -13.9154
 29I  H2   H   HCR6  0   0.287  31.2619   7.4855  -17.3283
 29I  H3   H   HCR6  0   0.256  32.4409   1.7457  -21.6850
 29I  H4   H   HCH2  0   0.249  24.6716   4.3801  -17.9345
 29I  H5   H   HCH2  0   0.249  25.3229   2.9049  -17.2080
 29I  H6   H   HCR6  0   0.256  24.0349   3.1191  -12.6265
 29I  H7   H   HCR6  0   0.254  25.3477   2.7016  -14.6694
 29I  H8   H   HCR6  0   0.267  34.8979   5.8010  -15.7799
 29I  H9   H   HCH2  0   0.273  29.5136   4.4383  -19.1605
 29I  H10  H   HCH2  0   0.282  29.9429   6.0394  -18.6087
 29I  H11  H   HCR6  0   0.254  23.1767   5.7820  -16.6974
 29I  H12  H   HCH3  0   0.259  31.4427  -2.4780  -14.7682
 29I  H13  H   HCH3  0   0.228  32.6988  -1.3257  -15.2547
 29I  H14  H   HCH3  0   0.228  31.5896  -0.9257  -13.9247
 29I  H15  H   HCR6  0   0.281  32.4516   0.9790  -14.9061
 29I  H16  H   HCR6  0   0.257  21.8540   6.1944  -14.6567
 29I  H17  H   HCR6  0   0.254  32.4398   3.2997  -15.6370
 29I  H18  H   HCR6  0   0.257  22.2813   4.8656  -12.6139
 29I  H19  H   HNH1  0   0.405  28.5374   5.5784  -16.5952
 29I  H20  H   HCH1  0   0.302  30.9529   5.1083  -16.5568
 29I  H21  H   HCR6  0   0.287  29.1894   2.4596  -18.2941
 29I  H22  H   HCH3  0   0.259  27.4680  -0.6189  -18.7433
 29I  H23  H   HCH3  0   0.228  27.3948   1.0517  -18.1524
 29I  H24  H   HCH3  0   0.227  28.5153   0.6176  -19.4613
 29I  H25  H   HCR6  0   0.277  31.0564   2.6662  -19.9228
 29I  H26  H   HOH1  0   0.477  30.9703   9.8119  -14.7737
 29I  H27  H   HCR6  0   0.257  35.7260   4.3163  -20.6125
 29I  H28  H   HNH1  0   0.406  33.4400   1.9131  -23.5022
 29I  H29  H   HCH3  0   0.249  34.4722   0.7714  -25.1654
 29I  H30  H   HCH3  0   0.236  35.7556   1.9784  -25.0414
 29I  H31  H   HCH3  0   0.240  35.8630   0.4723  -24.1236
 29I  C1   C   C     0   0.530  35.0493   2.4199  -22.3566
 29I  O4   O   O2    0  -0.459  30.7365  -0.9195  -15.8275

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 29I  C    N    single    1.444  0.020  1.444
 29I  N    C1   single    1.342  0.020  1.342
 29I  C1   O    double    1.225  0.020  1.225
 29I  C1   C2   single    1.495  0.020  1.495
 29I  C2   C3   aromatic  1.408  0.020  1.408
 29I  C2   C7   aromatic  1.387  0.020  1.387
 29I  C3   C4   aromatic  1.382  0.020  1.382
 29I  C7   C6   aromatic  1.389  0.020  1.389
 29I  C4   C5   aromatic  1.391  0.020  1.391
 29I  C6   C5   aromatic  1.404  0.020  1.404
 29I  C6   N1   aromatic  1.371  0.020  1.371
 29I  C5   N2   aromatic  1.374  0.020  1.374
 29I  O2   C17  double    1.215  0.020  1.215
 29I  N1   C8   aromatic  1.303  0.020  1.303
 29I  C16  N3   single    1.438  0.020  1.438
 29I  C16  C15  single    1.533  0.020  1.533
 29I  N2   C8   aromatic  1.373  0.020  1.373
 29I  N2   C15  single    1.461  0.020  1.461
 29I  C17  N3   single    1.347  0.020  1.347
 29I  C17  O3   single    1.336  0.020  1.336
 29I  C8   C9   single    1.469  0.020  1.469
 29I  C15  C25  single    1.516  0.020  1.516
 29I  C31  O5   single    1.412  0.020  1.412
 29I  C32  C25  aromatic  1.396  0.020  1.396
 29I  C32  C30  aromatic  1.385  0.020  1.385
 29I  C18  O3   single    1.433  0.020  1.433
 29I  C18  C19  single    1.498  0.020  1.498
 29I  O5   C30  single    1.346  0.020  1.346
 29I  C25  C26  aromatic  1.383  0.020  1.383
 29I  C30  C28  aromatic  1.409  0.020  1.409
 29I  C9   C14  aromatic  1.387  0.020  1.387
 29I  C9   C10  aromatic  1.393  0.020  1.393
 29I  C14  C13  aromatic  1.394  0.020  1.394
 29I  C24  C19  aromatic  1.390  0.020  1.390
 29I  C24  C23  aromatic  1.389  0.020  1.389
 29I  C19  C20  aromatic  1.393  0.020  1.393
 29I  C26  C27  aromatic  1.392  0.020  1.392
 29I  C28  C27  aromatic  1.386  0.020  1.386
 29I  C28  O4   single    1.344  0.020  1.344
 29I  C10  C11  aromatic  1.382  0.020  1.382
 29I  C13  O1   single    1.337  0.020  1.337
 29I  C13  C12  aromatic  1.397  0.020  1.397
 29I  O4   C29  single    1.412  0.020  1.412
 29I  C23  C22  aromatic  1.388  0.020  1.388
 29I  C20  C21  aromatic  1.387  0.020  1.387
 29I  C11  C12  aromatic  1.388  0.020  1.388
 29I  C12  BR   single    1.887  0.020  1.887
 29I  C22  C21  aromatic  1.390  0.020  1.390
 29I  C11  H1   single    0.930  0.020  1.080
 29I  C14  H2   single    0.930  0.020  1.080
 29I  C3   H3   single    0.930  0.020  1.080
 29I  C18  H4   single    0.970  0.020  1.090
 29I  C18  H5   single    0.970  0.020  1.090
 29I  C21  H6   single    0.930  0.020  1.080
 29I  C20  H7   single    0.930  0.020  1.080
 29I  C10  H8   single    0.930  0.020  1.080
 29I  C16  H9   single    0.970  0.020  1.090
 29I  C16  H10  single    0.970  0.020  1.090
 29I  C24  H11  single    0.930  0.020  1.080
 29I  C29  H12  single    0.970  0.020  1.090
 29I  C29  H13  single    0.970  0.020  1.090
 29I  C29  H14  single    0.970  0.020  1.090
 29I  C27  H15  single    0.930  0.020  1.080
 29I  C23  H16  single    0.930  0.020  1.080
 29I  C26  H17  single    0.930  0.020  1.080
 29I  C22  H18  single    0.930  0.020  1.080
 29I  N3   H19  single    0.860  0.020  1.020
 29I  C15  H20  single    0.970  0.020  1.090
 29I  C32  H21  single    0.930  0.020  1.080
 29I  C31  H22  single    0.970  0.020  1.090
 29I  C31  H23  single    0.970  0.020  1.090
 29I  C31  H24  single    0.970  0.020  1.090
 29I  C4   H25  single    0.930  0.020  1.080
 29I  O1   H26  single    0.850  0.020  0.980
 29I  C7   H27  single    0.930  0.020  1.080
 29I  N    H28  single    0.860  0.020  1.020
 29I  C    H29  single    0.970  0.020  1.090
 29I  C    H30  single    0.970  0.020  1.090
 29I  C    H31  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 29I  H1   C11  C10  119.61  3.000
 29I  H1   C11  C12  120.09  3.000
 29I  C10  C11  C12  120.31  3.000
 29I  H2   C14  C13  117.76  3.000
 29I  H2   C14  C9   121.03  3.000
 29I  C13  C14  C9   121.18  3.000
 29I  C10  C9   C8   118.81  3.000
 29I  C10  C9   C14  119.86  3.000
 29I  C8   C9   C14  121.28  3.000
 29I  O1   C13  C12  125.15  3.000
 29I  C12  C13  C14  118.11  3.000
 29I  O1   C13  C14  116.74  3.000
 29I  N1   C8   N2   113.29  3.000
 29I  N2   C8   C9   124.07  3.000
 29I  N1   C8   C9   122.65  3.000
 29I  C4   C5   C6   121.47  3.000
 29I  C6   C5   N2   105.22  3.000
 29I  C4   C5   N2   133.30  3.000
 29I  C15  N2   C5   126.29  3.000
 29I  C15  N2   C8   126.71  3.000
 29I  C5   N2   C8   106.17  3.000
 29I  BR   C12  C13  120.04  3.000
 29I  BR   C12  C11  119.06  3.000
 29I  C13  C12  C11  120.90  3.000
 29I  C24  C19  C20  119.12  3.000
 29I  C20  C19  C18  120.18  3.000
 29I  C24  C19  C18  120.69  3.000
 29I  H3   C3   C2   120.30  3.000
 29I  H3   C3   C4   117.50  3.000
 29I  C2   C3   C4   122.18  3.000
 29I  C7   C6   N1   129.24  3.000
 29I  N1   C6   C5   110.07  3.000
 29I  C7   C6   C5   120.69  3.000
 29I  H5   C18  H4   108.13  3.000
 29I  H5   C18  O3   109.93  3.000
 29I  H4   C18  O3   110.27  3.000
 29I  H5   C18  C19  110.70  3.000
 29I  H4   C18  C19  110.85  3.000
 29I  O3   C18  C19  106.96  3.000
 29I  H6   C21  C22  120.09  3.000
 29I  H6   C21  C20  119.89  3.000
 29I  C22  C21  C20  120.02  3.000
 29I  H7   C20  C21  119.76  3.000
 29I  H7   C20  C19  119.74  3.000
 29I  C21  C20  C19  120.50  3.000
 29I  H8   C10  C9   120.48  3.000
 29I  H8   C10  C11  119.88  3.000
 29I  C9   C10  C11  119.64  3.000
 29I  H10  C16  H9   106.42  3.000
 29I  H10  C16  C15  108.06  3.000
 29I  H9   C16  C15  112.01  3.000
 29I  H10  C16  N3   110.27  3.000
 29I  H9   C16  N3   109.28  3.000
 29I  C15  C16  N3   110.70  3.000
 29I  N3   C17  O3   110.70  3.000
 29I  O3   C17  O2   123.88  3.000
 29I  N3   C17  O2   125.42  3.000
 29I  H11  C24  C23  119.80  3.000
 29I  H11  C24  C19  119.67  3.000
 29I  C23  C24  C19  120.53  3.000
 29I  O4   C28  C30  115.79  3.000
 29I  O4   C28  C27  125.23  3.000
 29I  C30  C28  C27  118.99  3.000
 29I  H14  C29  H13  108.74  3.000
 29I  H14  C29  H12  108.78  3.000
 29I  H13  C29  H12  108.76  3.000
 29I  H14  C29  O4   112.02  3.000
 29I  H13  C29  O4   111.92  3.000
 29I  H12  C29  O4   106.51  3.000
 29I  H15  C27  C26  118.73  3.000
 29I  H15  C27  C28  120.74  3.000
 29I  C26  C27  C28  120.53  3.000
 29I  C32  C25  C15  123.02  3.000
 29I  C32  C25  C26  118.71  3.000
 29I  C15  C25  C26  118.26  3.000
 29I  H16  C23  C22  120.14  3.000
 29I  H16  C23  C24  119.87  3.000
 29I  C22  C23  C24  119.99  3.000
 29I  H17  C26  C25  120.32  3.000
 29I  H17  C26  C27  118.77  3.000
 29I  C25  C26  C27  120.91  3.000
 29I  C17  O3   C18  116.82  3.000
 29I  H18  C22  C23  120.10  3.000
 29I  H18  C22  C21  120.07  3.000
 29I  C23  C22  C21  119.83  3.000
 29I  H19  N3   C17  118.28  3.000
 29I  H19  N3   C16  117.76  3.000
 29I  C17  N3   C16  123.92  3.000
 29I  H20  C15  C25  106.96  3.000
 29I  H20  C15  C16  106.62  3.000
 29I  C25  C15  C16  116.51  3.000
 29I  H20  C15  N2   105.48  3.000
 29I  C25  C15  N2   110.48  3.000
 29I  C16  C15  N2   110.09  3.000
 29I  H21  C32  C30  118.85  3.000
 29I  H21  C32  C25  120.08  3.000
 29I  C30  C32  C25  121.07  3.000
 29I  O5   C30  C32  124.59  3.000
 29I  O5   C30  C28  115.63  3.000
 29I  C32  C30  C28  119.78  3.000
 29I  C31  O5   C30  118.37  3.000
 29I  H24  C31  H23  108.69  3.000
 29I  H24  C31  H22  108.70  3.000
 29I  H23  C31  H22  108.86  3.000
 29I  H24  C31  O5   112.00  3.000
 29I  H23  C31  O5   112.06  3.000
 29I  H22  C31  O5   106.41  3.000
 29I  H25  C4   C3   120.07  3.000
 29I  H25  C4   C5   122.80  3.000
 29I  C3   C4   C5   117.13  3.000
 29I  H26  O1   C13  112.62  3.000
 29I  C6   N1   C8   105.26  3.000
 29I  H27  C7   C2   121.07  3.000
 29I  H27  C7   C6   120.47  3.000
 29I  C2   C7   C6   118.46  3.000
 29I  C7   C2   C3   120.07  3.000
 29I  C7   C2   C1   117.41  3.000
 29I  C3   C2   C1   122.49  3.000
 29I  H28  N    C    117.57  3.000
 29I  H28  N    C1   119.91  3.000
 29I  C    N    C1   121.97  3.000
 29I  H31  C    H30  108.23  3.000
 29I  H31  C    H29  108.26  3.000
 29I  H30  C    H29  108.40  3.000
 29I  H31  C    N    111.29  3.000
 29I  H30  C    N    112.14  3.000
 29I  H29  C    N    108.41  3.000
 29I  N    C1   O    122.02  3.000
 29I  O    C1   C2   121.15  3.000
 29I  N    C1   C2   116.83  3.000
 29I  C29  O4   C28  118.11  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 29I  CONST_01  C8   C9   C10  C11   180.00   0.0  0
 29I  CONST_02  C14  C9   C10  C11     0.00   0.0  0
 29I  CONST_03  C14  C13  C12  C11     0.00   0.0  0
 29I  CONST_06  C6   N1   C8   C9    180.00   0.0  0
 29I  CONST_07  C5   N2   C8   C9    180.00   0.0  0
 29I  CONST_08  C12  C13  C14  C9      0.00   0.0  0
 29I  CONST_09  C12  C11  C10  C9      0.00   0.0  0
 29I  CONST_10  C8   C9   C14  C13   180.00   0.0  0
 29I  CONST_11  C10  C9   C14  C13     0.00   0.0  0
 29I  CONST_12  C10  C11  C12  C13     0.00   0.0  0
 29I  CONST_13  C7   C6   N1   C8    180.00   0.0  0
 29I  CONST_14  C5   C6   N1   C8      0.00   0.0  0
 29I  CONST_15  C4   C5   N2   C8    180.00   0.0  0
 29I  CONST_16  C6   C5   N2   C8      0.00   0.0  0
 29I  CONST_17  C2   C3   C4   C5      0.00   0.0  0
 29I  CONST_18  C2   C7   C6   C5      0.00   0.0  0
 29I  CONST_19  N1   C8   N2   C5      0.00   0.0  0
 29I  CONST_20  C3   C4   C5   N2    180.00   0.0  0
 29I  CONST_21  C7   C6   C5   N2    180.00   0.0  0
 29I  CONST_22  N1   C6   C5   N2      0.00   0.0  0
 29I  CONST_23  C6   N1   C8   N2      0.00   0.0  0
 29I  CONST_25  C22  C23  C24  C19     0.00   0.0  0
 29I  CONST_26  C22  C21  C20  C19     0.00   0.0  0
 29I  CONST_27  C6   C7   C2   C3      0.00   0.0  0
 29I  CONST_28  C6   C5   C4   C3      0.00   0.0  0
 29I  CONST_29  C24  C19  C20  C21     0.00   0.0  0
 29I  CONST_30  C24  C23  C22  C21     0.00   0.0  0
 29I  CONST_31  C23  C24  C19  C20     0.00   0.0  0
 29I  CONST_32  C23  C22  C21  C20     0.00   0.0  0
 29I  CONST_34  C25  C32  C30  C28     0.00   0.0  0
 29I  CONST_35  C25  C26  C27  C28     0.00   0.0  0
 29I  CONST_36  C32  C25  C26  C27     0.00   0.0  0
 29I  CONST_37  C32  C30  C28  C27     0.00   0.0  0
 29I  CONST_38  C30  C32  C25  C26     0.00   0.0  0
 29I  CONST_39  C30  C28  C27  C26     0.00   0.0  0
 29I  CONST_40  C7   C2   C3   C4      0.00   0.0  0
 29I  CONST_41  C7   C6   C5   C4      0.00   0.0  0
 29I  CONST_42  N1   C6   C5   C4    180.00   0.0  0
 29I  CONST_43  C2   C7   C6   N1    180.00   0.0  0
 29I  CONST_44  O1   C13  C12  C11   180.00   0.0  0
 29I  CONST_45  BR   C12  C13  C14   180.00   0.0  0
 29I  CONST_46  C15  N2   C8   C9      0.00   0.0  0
 29I  CONST_47  O1   C13  C14  C9    180.00   0.0  0
 29I  CONST_48  C4   C3   C2   C1    180.00   0.0  0
 29I  CONST_49  C6   C7   C2   C1    180.00   0.0  0
 29I  CONST_50  C15  N2   C5   C6    180.00   0.0  0
 29I  CONST_51  C23  C24  C19  C18   180.00   0.0  0
 29I  CONST_52  C21  C20  C19  C18   180.00   0.0  0
 29I  CONST_53  BR   C12  C11  C10   180.00   0.0  0
 29I  CONST_54  C15  C25  C26  C27   180.00   0.0  0
 29I  CONST_55  O5   C30  C28  C27   180.00   0.0  0
 29I  CONST_56  O5   C30  C32  C25   180.00   0.0  0
 29I  CONST_57  O4   C28  C27  C26   180.00   0.0  0
 29I  CONST_58  C4   C5   N2   C15     0.00   0.0  0
 29I  CONST_59  N1   C8   N2   C15   180.00   0.0  0
 29I  CONST_60  C30  C32  C25  C15   180.00   0.0  0
 29I  CONST_61  O4   C28  C30  C32   180.00   0.0  0
 29I  CONST_62  H8   C10  C9   C14   180.00   0.0  0
 29I  CONST_63  H1   C11  C10  C9    180.00   0.0  0
 29I  CONST_64  H1   C11  C12  C13   180.00   0.0  0
 29I  CONST_65  H2   C14  C9   C8      0.00   0.0  0
 29I  CONST_66  H8   C10  C9   C8      0.00   0.0  0
 29I  CONST_67  H3   C3   C4   C5    180.00   0.0  0
 29I  CONST_68  H27  C7   C6   C5    180.00   0.0  0
 29I  CONST_69  H25  C4   C5   N2      0.00   0.0  0
 29I  CONST_70  H2   C14  C13  C12   180.00   0.0  0
 29I  CONST_71  H8   C10  C11  C12   180.00   0.0  0
 29I  CONST_72  H16  C23  C24  C19   180.00   0.0  0
 29I  CONST_73  H6   C21  C20  C19   180.00   0.0  0
 29I  CONST_74  H27  C7   C2   C3    180.00   0.0  0
 29I  CONST_75  H25  C4   C5   C6    180.00   0.0  0
 29I  CONST_76  H16  C23  C22  C21   180.00   0.0  0
 29I  CONST_77  H11  C24  C19  C20   180.00   0.0  0
 29I  CONST_78  H18  C22  C21  C20   180.00   0.0  0
 29I  CONST_79  H2   C14  C9   C10   180.00   0.0  0
 29I  CONST_80  H7   C20  C19  C24   180.00   0.0  0
 29I  CONST_81  H18  C22  C23  C24   180.00   0.0  0
 29I  CONST_82  H21  C32  C30  C28   180.00   0.0  0
 29I  CONST_83  H17  C26  C27  C28   180.00   0.0  0
 29I  CONST_84  H15  C27  C26  C25   180.00   0.0  0
 29I  CONST_85  H6   C21  C22  C23   180.00   0.0  0
 29I  CONST_86  H21  C32  C25  C26   180.00   0.0  0
 29I  CONST_87  H11  C24  C23  C22   180.00   0.0  0
 29I  CONST_88  H7   C20  C21  C22   180.00   0.0  0
 29I  CONST_89  H17  C26  C25  C32   180.00   0.0  0
 29I  CONST_90  H15  C27  C28  C30   180.00   0.0  0
 29I  CONST_91  H27  C7   C6   N1      0.00   0.0  0
 29I  CONST_92  H3   C3   C2   C7    180.00   0.0  0
 29I  CONST_93  H25  C4   C3   C2    180.00   0.0  0
 29I  CONST_94  C    N    C1   C2    180.00   0.0  0
 29I  CONST_95  H28  N    C1   C2      0.00   0.0  0
 29I  CONST_96  C    N    C1   O       0.00   0.0  0
 29I  CONST_97  H28  N    C1   O     180.00   0.0  0
 29I  Var_01    N    C1   C2   C3     23.49  30.0  2
 29I  Var_02    O    C1   C2   C3   -156.52  30.0  2
 29I  Var_03    O3   C18  C19  C20   -78.31  30.0  3
 29I  Var_04    O3   C18  C19  C24   100.78  30.0  3
 29I  Var_05    C31  O5   C30  C28   179.41  30.0  2
 29I  Var_06    C30  C28  O4   C29   178.36  30.0  2
 29I  Var_07    C27  C28  O4   C29    -1.70  30.0  2
 29I  Var_08    C31  O5   C30  C32    -0.77  30.0  2
 29I  Var_09    N    C1   C2   C7   -158.45  30.0  2
 29I  Var_10    O    C1   C2   C7     21.54  30.0  2
 29I  Var_11    H4   C18  C19  C20   161.44  30.0  3
 29I  Var_12    H5   C18  C19  C20    41.44  30.0  3
 29I  Var_13    H4   C18  C19  C24   -19.47  30.0  3
 29I  Var_14    H5   C18  C19  C24  -139.47  30.0  3
 29I  Var_15    C17  O3   C18  C19   175.62  30.0  3
 29I  Var_16    H12  C29  O4   C28  -179.50  30.0  3
 29I  Var_17    H13  C29  O4   C28   -60.76  30.0  3
 29I  Var_18    H14  C29  O4   C28    61.68  30.0  3
 29I  Var_19    H22  C31  O5   C30  -179.16  30.0  3
 29I  Var_20    H23  C31  O5   C30   -60.28  30.0  3
 29I  Var_21    H24  C31  O5   C30    62.18  30.0  3
 29I  Var_22    O2   C17  O3   C18     3.04  30.0  2
 29I  Var_23    N3   C17  O3   C18  -176.59  30.0  2
 29I  Var_24    O2   C17  N3   C16    -0.60  30.0  2
 29I  Var_25    O3   C17  N3   C16   179.02  30.0  2
 29I  Var_26    C15  C16  N3   C17  -125.57  30.0  2
 29I  Var_27    H29  C    N    C1    176.12  30.0  3
 29I  Var_28    H30  C    N    C1    -64.24  30.0  3
 29I  Var_29    H31  C    N    C1     57.17  30.0  3
 29I  Var_30    H9   C16  N3   C17    -1.74  30.0  2
 29I  Var_31    H10  C16  N3   C17   114.91  30.0  2
 29I  Var_32    H4   C18  O3   C17   -63.75  30.0  2
 29I  Var_33    H5   C18  O3   C17    55.38  30.0  2
 29I  Var_34    H19  N3   C17  O2    177.05  30.0  2
 29I  Var_35    H19  N3   C17  O3     -3.33  30.0  2
 29I  Var_36    H19  N3   C16  C15    56.77  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 29I  chir_01  C15  C16  N2  C25  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 29I  plan-1  C11  0.020
 29I  plan-1  C14  0.020
 29I  plan-1  C9   0.020
 29I  plan-1  C13  0.020
 29I  plan-1  C8   0.020
 29I  plan-1  C12  0.020
 29I  plan-1  C10  0.020
 29I  plan-1  O1   0.020
 29I  plan-1  BR   0.020
 29I  plan-1  H1   0.020
 29I  plan-1  H2   0.020
 29I  plan-1  H8   0.020
 29I  plan-2  C19  0.020
 29I  plan-2  C18  0.020
 29I  plan-2  C21  0.020
 29I  plan-2  C20  0.020
 29I  plan-2  C24  0.020
 29I  plan-2  C23  0.020
 29I  plan-2  C22  0.020
 29I  plan-2  H6   0.020
 29I  plan-2  H7   0.020
 29I  plan-2  H11  0.020
 29I  plan-2  H16  0.020
 29I  plan-2  H18  0.020
 29I  plan-3  C28  0.020
 29I  plan-3  C27  0.020
 29I  plan-3  C25  0.020
 29I  plan-3  C26  0.020
 29I  plan-3  C15  0.020
 29I  plan-3  C32  0.020
 29I  plan-3  C30  0.020
 29I  plan-3  O5   0.020
 29I  plan-3  H15  0.020
 29I  plan-3  H17  0.020
 29I  plan-3  H21  0.020
 29I  plan-3  O4   0.020
 29I  plan-4  C9   0.020
 29I  plan-4  C8   0.020
 29I  plan-4  C5   0.020
 29I  plan-4  N2   0.020
 29I  plan-4  C3   0.020
 29I  plan-4  C6   0.020
 29I  plan-4  C15  0.020
 29I  plan-4  C4   0.020
 29I  plan-4  N1   0.020
 29I  plan-4  C7   0.020
 29I  plan-4  C2   0.020
 29I  plan-4  H3   0.020
 29I  plan-4  H25  0.020
 29I  plan-4  H27  0.020
 29I  plan-4  C1   0.020
 29I  plan-5  C2   0.020
 29I  plan-5  O    0.020
 29I  plan-5  N    0.020
 29I  plan-5  C    0.020
 29I  plan-5  H28  0.020
 29I  plan-5  C1   0.020
 29I  plan-6  C17  0.020
 29I  plan-6  O2   0.020
 29I  plan-6  O3   0.020
 29I  plan-6  N3   0.020

